5-bromo-1-methyl-2'-(2-methylpropanoyl)-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

• ChemBase ID: 216565
• Molecular Formular: C23H22BrN3O2
• Molecular Mass: 452.34368
• Monoisotopic Mass: 451.08953896
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)C(C)C)C(=O)N(c1c2cc(cc1)Br)C
• Canonical SMILES: Brc1ccc2c(c1)C1(N(CCc3c1[nH]c1c3cccc1)C(=O)C(C)C)C(=O)N2C
• InChI: InChI=1S/C23H22BrN3O2/c1-13(2)21(28)27-11-10-16-15-6-4-5-7-18(15)25-20(16)23(27)17-12-14(24)8-9-19(17)26(3)22(23)29/h4-9,12-13,25H,10-11H2,1-3H3
• InChIKey: LTRFGEZIQLMQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-methyl-2'-(2-methylpropanoyl)-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC Traditional name: 5-bromo-1-methyl-2'-(2-methylpropanoyl)-4',9'-dihydro-3'H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

Database IDs

• PubChem SID: 164272475
• PubChem CID: 16406854

CALCULATED PROPERTIES

• Acid pKa: 14.886022
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8892365
• LogD (pH = 7.4): 3.8892365
• Log P: 3.8892365
• Molar Refractivity: 115.9131 cm^3
• Polarizability: 45.310658 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds